Information card for entry 4503820

Structure parameters

• Common name: 1:2 Co-crystal of 3HBA + 4PP
• Chemical name: 1:2 Co-crystal of 3-hydroxybenzoic acid and 4-phenylpyridine
• Formula: C29 H24 N2 O3
• Calculated formula: C29 H24 N2 O3
• SMILES: OC(=O)c1cc(O)ccc1.n1ccc(cc1)c1ccccc1.n1ccc(cc1)c1ccccc1
• Title of publication: Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety
• Authors of publication: Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 4533
• a: 9.203 ± 0.016 Å
• b: 20.819 ± 0.004 Å
• c: 11.827 ± 0.002 Å
• α: 90°
• β: 93.487 ± 0.003°
• γ: 90°
• Cell volume: 2262 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No